Zika virus NS3 helicase domain
Zika virus
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 1681–2115 | Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 M0J N-[(2S)-2-hydroxypropyl]-N'-phenylurea × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；291 K；11.5% PEG1000, 11.5% PEG3350, 11.5% MPD, 0.09 M NPS, 0.1 M MES-imidazole, pH 6.7 | Resolution 1.73 Å R-free 0.213 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 9Y51 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 29HN Crystal structure of Zika virus NS2B-NS3 protease determined via sulfur phasing Deposited 2026-03-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；293.15 K；0.1 M sodium acetate, pH 4.8, 0.2 M ammonium sulfate, 30 % w/v PEG2000
|
Resolution 1.77 Å R-free 0.265 |
| 5JPS Structure of the Zika Virus NS3 Helicase Domain Deposited 2016-05-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1674–2115（442 aa）
Fragment：UNP residues 1674-2115
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；8% Tacsimate 6.0, 20% PEG 3350
|
Resolution 1.78 Å R-free 0.215 |
| 5K6K Zika virus non-structural protein 1 (NS1) Deposited 2016-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
790–1142（353 aa）
Chain B
790–1142（353 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 SO4 SULFATE ION × 5 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；25% PEG 3350
150 mM NH3SO4
100 mM tris 8.5
|
Resolution 1.89 Å R-free 0.189 |
| 5K6K Zika virus non-structural protein 1 (NS1) Deposited 2016-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
790–1142（353 aa）
Chain B
790–1142（353 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 SO4 SULFATE ION × 10 GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；25% PEG 3350
150 mM NH3SO4
100 mM tris 8.5
|
Resolution 1.89 Å R-free 0.189 |
| 5K6K Zika virus non-structural protein 1 (NS1) Deposited 2016-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
790–1142（353 aa）
Chain B
790–1142（353 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 SO4 SULFATE ION × 10 GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；25% PEG 3350
150 mM NH3SO4
100 mM tris 8.5
|
Resolution 1.89 Å R-free 0.189 |
| 5RHG PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z235341991 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 3 NY7 N-(2-methoxy-5-methylphenyl)glycinamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.41 Å R-free 0.205 |
| 5RHH PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1515654336 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UQJ 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.59 Å R-free 0.215 |
| 5RHI PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z198194396 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 K2M 4-(furan-2-carbonyl)piperazine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.45 Å R-free 0.212 |
| 5RHJ PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z126932614 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 T6J 2-[(methylsulfonyl)methyl]-1H-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.50 Å R-free 0.208 |
| 5RHK PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z87615031 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UQM N-[4-(2-amino-2-oxoethyl)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.52 Å R-free 0.206 |
| 5RHL PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z425387594 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 H04 1-(2-ethoxyphenyl)piperazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.43 Å R-free 0.227 |
| 5RHM PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1454310449 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UQS N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.68 Å R-free 0.215 |
| 5RHO PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1444783243 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UQV [2-(acetylamino)phenyl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.49 Å R-free 0.211 |
| 5RHP PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z2856434938 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 7ZC 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.61 Å R-free 0.211 |
| 5RHQ PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z235449082 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 JFS [4-(1H-benzimidazol-1-yl)phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.49 Å R-free 0.212 |
| 5RHR PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1348559502 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UQY 1-(methylamino)cyclopentane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.46 Å R-free 0.210 |
| 5RHS PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z274555794 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 NZ4 N-(3-acetylphenyl)morpholine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.53 Å R-free 0.209 |
| 5RHT PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z291279160 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 LV4 1-[2-(trifluoromethyloxy)phenyl]thiourea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.63 Å R-free 0.220 |
| 5RHU PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1703168683 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UR7 1-(3-fluoro-4-methylphenyl)methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.61 Å R-free 0.215 |
| 5RHV PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z62645406 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UR4 2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.71 Å R-free 0.213 |
| 5RHW PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z31222641 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 GV1 ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.62 Å R-free 0.210 |
| 5RHX PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1324080698 Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 UR1 3-fluoro-5-methylbenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.73 Å R-free 0.234 |
| 5RHY PanDDA analysis group deposition of ground-state model of Zika Virus NS3 Helicase Deposited 2020-05-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K
|
Resolution 1.36 Å R-free 0.205 |
| 5T1V Crystal structure of Zika virus NS2B-NS3 protease in apo-form. Deposited 2016-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1467（54 aa）
Chain A
1499–1685（187 aa）
Chain B
1414–1467（54 aa）
Chain B
1499–1685（187 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；Protein: 12.8mg/ml, 1M Sodium chloride, 0.05M Tris-HCl pH=8.5;
Scrren: Classics II (H3), 0.24M Sodium malonate pH=7.0, 20% (w/v) PEG 3350
|
Resolution 3.10 Å R-free 0.288 |
| 5TFN CRYSTAL STRUCTURE OF THE ZIKA VIRUS NS2B-NS3 PROTEASE in super-open conformation Deposited 2016-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1499–1680（182 aa）
|
Mutation：S135A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.6 mM protein, in 100 mM NaCl, 1.0 mM TCEP, 20 mM Tris-Cl buffer (pH 8.0) was mixed with the well solution (25% PEG3330, 200 mM NaCl and 100 mM BisTris pH 6.5)
|
Resolution 3.00 Å R-free 0.259 |
| 5TFN CRYSTAL STRUCTURE OF THE ZIKA VIRUS NS2B-NS3 PROTEASE in super-open conformation Deposited 2016-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1499–1680（182 aa）
|
Mutation：S135A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.6 mM protein, in 100 mM NaCl, 1.0 mM TCEP, 20 mM Tris-Cl buffer (pH 8.0) was mixed with the well solution (25% PEG3330, 200 mM NaCl and 100 mM BisTris pH 6.5)
|
Resolution 3.00 Å R-free 0.259 |
| 5TFN CRYSTAL STRUCTURE OF THE ZIKA VIRUS NS2B-NS3 PROTEASE in super-open conformation Deposited 2016-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1499–1680（182 aa）
Chain B
1499–1680（182 aa）
|
Mutation：S135A Mutation：S135A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.6 mM protein, in 100 mM NaCl, 1.0 mM TCEP, 20 mM Tris-Cl buffer (pH 8.0) was mixed with the well solution (25% PEG3330, 200 mM NaCl and 100 mM BisTris pH 6.5)
|
Resolution 3.00 Å R-free 0.259 |
| 5TFO CRYSTAL STRUCTURE OF THE ZIKA VIRUS NS2B-NS3 PROTEASE with a deletion V76-L86 in NS2b Deposited 2016-09-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1416–1443（28 aa）
Chain A
1499–1680（182 aa）
|
Mutation：V76-L86 substituted with GG,V76-L86 substituted with GG,V76-L86 substituted with GG Mutation：V76-L86 substituted with GG,V76-L86 substituted with GG,V76-L86 substituted with GG | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.6 mM protein, in 100 mM NaCl, 1.0 mM TCEP, 20 mM Tris-Cl buffer (pH 8.0) was mixed with the well solution (25% PEG3330, 200 mM NaCl and 100 mM BisTris pH 6.5)
|
Resolution 2.51 Å R-free 0.250 |
| 5TFO CRYSTAL STRUCTURE OF THE ZIKA VIRUS NS2B-NS3 PROTEASE with a deletion V76-L86 in NS2b Deposited 2016-09-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1416–1443（28 aa）
Chain B
1499–1680（182 aa）
|
Mutation：V76-L86 substituted with GG,V76-L86 substituted with GG,V76-L86 substituted with GG Mutation：V76-L86 substituted with GG,V76-L86 substituted with GG,V76-L86 substituted with GG | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.6 mM protein, in 100 mM NaCl, 1.0 mM TCEP, 20 mM Tris-Cl buffer (pH 8.0) was mixed with the well solution (25% PEG3330, 200 mM NaCl and 100 mM BisTris pH 6.5)
|
Resolution 2.51 Å R-free 0.250 |
| 5TFR Crystal structure of Zika Virus NS5 protein Deposited 2016-09-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2517–3419（903 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；0.1 M sodium cacodylate, pH 6.5, 0.6 M trisodium citrate
|
Resolution 3.05 Å R-free 0.237 |
| 5TFR Crystal structure of Zika Virus NS5 protein Deposited 2016-09-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2517–3419（903 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；290 K；0.1 M sodium cacodylate, pH 6.5, 0.6 M trisodium citrate
|
Resolution 3.05 Å R-free 0.237 |
| 5U0B Structure of full-length Zika virus NS5 Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2517–3419（903 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 5.5；277 K；1.0 M ammonium sulfate plus 1% PE
G 3350, 0.1 M Bis-Tris, pH 5.5
|
Resolution 3.00 Å R-free 0.268 |
| 5U0B Structure of full-length Zika virus NS5 Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2517–3419（903 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 5.5；277 K；1.0 M ammonium sulfate plus 1% PE
G 3350, 0.1 M Bis-Tris, pH 5.5
|
Resolution 3.00 Å R-free 0.268 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5U0C Structure of Zika virus NS5 RNA polymerase domain Deposited 2016-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
2781–3419（639 aa）
Fragment：residues 2781-3419
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；277 K；0.1 M Tris pH 7.5, 0.2 M sodium citrate, and 17% PEG 3350
|
Resolution 3.00 Å R-free 0.260 |
| 5VI7 Crystal structure of the Zika virus NS3 helicase Deposited 2017-04-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1677–2115（439 aa）
|
Not recorded | SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；288 K；PEG 400, cacodylate, lithium sulfate
|
Resolution 2.00 Å R-free 0.207 |
| 5W41 Zika MR766 NLS in complex with Importin alpha subunit-1 Deposited 2017-06-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
2887–2923（37 aa）
Fragment：unp residues 2887-2923
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；1M Sodium citrate, 0.01M DTT, pH6.5
|
Resolution 2.20 Å R-free 0.203 |
| 5Y4Z Crystal structure of the Zika virus NS3 helicase complex with AMPPNP Deposited 2017-08-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1676–2115（440 aa）
Fragment：UNP RESIDUES 1676-2115
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；8% Tacsimate 6.0, 20% PEG 3350
|
Resolution 1.30 Å R-free 0.216 |
| 5ZMQ Crystal structure of Zika NS3 protease with phenylacetyl-Lys-Lys-Arg-COOH inhibitor Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.99 Å R-free 0.201 |
| 5ZMQ Crystal structure of Zika NS3 protease with phenylacetyl-Lys-Lys-Arg-COOH inhibitor Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.99 Å R-free 0.201 |
| 5ZMQ Crystal structure of Zika NS3 protease with phenylacetyl-Lys-Lys-Arg-COOH inhibitor Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.99 Å R-free 0.201 |
| 5ZMQ Crystal structure of Zika NS3 protease with phenylacetyl-Lys-Lys-Arg-COOH inhibitor Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain G
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.99 Å R-free 0.201 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain D
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain J
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZMS Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H Deposited 2018-04-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain J
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 1.80 Å R-free 0.252 |
| 5ZOB Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide Deposited 2018-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain A
1414–1464（51 aa）
Chain G
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 2.00 Å R-free 0.279 |
| 5ZOB Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide Deposited 2018-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
1414–1464（51 aa）
Chain E
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 2.00 Å R-free 0.279 |
| 6ADW Crystal structure of the Zika virus NS3 helicase (apo form) Deposited 2018-08-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1679–2115（437 aa）
|
Not recorded | SO4 SULFATE ION × 3 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；PEG3350, lithium sulfate
|
Resolution 2.20 Å R-free 0.216 |
| 6ADX Crystal structure of the Zika virus NS3 helicase (ADP-Mn2+ complex, form 1) Deposited 2018-08-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1679–2115（437 aa）
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 1 MN MANGANESE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289 K；PEG3350, lithium sulfate
|
Resolution 1.75 Å R-free 0.211 |
| 6ADY Crystal structure of the Zika virus NS3 helicase (ADP-Mn2+ complex, form 2) Deposited 2018-08-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1679–2115（437 aa）
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 1 MN MANGANESE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289 K；PEG3350, lithium sulfate
|
Resolution 1.90 Å R-free 0.226 |
| 6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000
|
Resolution 1.95 Å R-free 0.205 |
| 6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000
|
Resolution 1.95 Å R-free 0.205 |
| 6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain E
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000
|
Resolution 1.95 Å R-free 0.205 |
| 6JPW Crystal structure of Zika NS2B-NS3 protease with compound 1C Deposited 2019-03-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain G
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000
|
Resolution 1.95 Å R-free 0.205 |
| 6KK2 Crystal structure of Zika NS2B-NS3 protease with compound 2 Deposited 2019-07-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | D9U 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium acetate trihydrate 4.6, 25% PEG 4000
|
Resolution 2.02 Å R-free 0.256 |
| 6KK3 Crystal structure of Zika NS2B-NS3 protease with compound 4 Deposited 2019-07-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1418–1455（38 aa）
|
Not recorded | DUU 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000
|
Resolution 2.05 Å R-free 0.217 |
| 6KK4 Crystal structure of Zika NS2B-NS3 protease with compound 9 Deposited 2019-07-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | DE0 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000
|
Resolution 1.74 Å R-free 0.184 |
| 6KK5 Crystal structure of Zika NS2B-NS3 protease with compound 15 Deposited 2019-07-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | DE6 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6
|
Resolution 2.03 Å R-free 0.231 |
| 6KK6 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-07-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | SO4 SULFATE ION × 1 GOL GLYCEROL × 1 DV0 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate, 5% Propanol
|
Resolution 1.74 Å R-free 0.181 |
| 6KPQ Crystal structure of Zika NS2B-NS3 protease with compound 8 Deposited 2019-08-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | DT0 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000
|
Resolution 2.62 Å R-free 0.246 |
| 6L4Z Crystal structure of Zika NS2B-NS3 protease with compound 6 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1418–1455（38 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.90 Å R-free 0.226 |
| 6L4Z Crystal structure of Zika NS2B-NS3 protease with compound 6 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1419–1455（37 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.90 Å R-free 0.226 |
| 6L4Z Crystal structure of Zika NS2B-NS3 protease with compound 6 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1418–1455（38 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.90 Å R-free 0.226 |
| 6L4Z Crystal structure of Zika NS2B-NS3 protease with compound 6 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1418–1457（40 aa）
|
Not recorded | E5X 4-(hydroxymethyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.90 Å R-free 0.226 |
| 6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.95 Å R-free 0.235 |
| 6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.95 Å R-free 0.235 |
| 6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1414–1464（51 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.95 Å R-free 0.235 |
| 6L50 Crystal structure of Zika NS2B-NS3 protease with compound 16 Deposited 2019-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1414–1464（51 aa）
|
Not recorded | E60 2-sulfanylidene-1,3-thiazolidin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000
|
Resolution 1.95 Å R-free 0.235 |
| 6MH3 The crystal structure of Zika virus NS3 helicase domain Deposited 2018-09-17 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；291 K；11.5% PEG 1000
11.5% PEG 3350
11.5% MPD
0.09 M NPS
0.1 M MES-imidazole pH 6.7
|
Resolution 1.92 Å R-free 0.203 |
| 6UX2 Crystal structure of ZIKV RdRp in complex with STAT2 Deposited 2019-11-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
2789–3419（631 aa）
|
Not recorded | SO4 SULFATE ION × 4 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；0.2 M ammonium sulfate, 11% PEG 8000 and 0.1 M Tris-HCl, pH 8.5
|
Resolution 3.01 Å R-free 0.264 |
| 7DOC Crystal structure of Zika NS2B-NS3 protease with compound 5 Deposited 2020-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1418–1455（38 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000
|
Resolution 1.90 Å R-free 0.229 |
| 7DOC Crystal structure of Zika NS2B-NS3 protease with compound 5 Deposited 2020-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1419–1457（39 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000
|
Resolution 1.90 Å R-free 0.229 |
| 7G9K PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1262246195 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 S7A 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.55 Å R-free 0.239 |
| 7G9L PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z111782404 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZTQ (2S)-2-[([1,1'-biphenyl]-4-yl)oxy]propanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.54 Å R-free 0.224 |
| 7G9M PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z44584886 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 AWD ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.54 Å R-free 0.241 |
| 7G9N PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z57821475 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZU7 N-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.42 Å R-free 0.229 |
| 7G9O PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z133716556 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 Z3H N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.93 Å R-free 0.262 |
| 7G9P PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1619958679 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZUC 3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.74 Å R-free 0.232 |
| 7G9Q PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z751811134 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZUG N,N-dimethylpyridine-3-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 2.13 Å R-free 0.285 |
| 7G9R PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z385450668 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 LL0 2-(difluoromethoxy)benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.80 Å R-free 0.251 |
| 7G9S PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z758198920 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZUW 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 2.09 Å R-free 0.270 |
| 7G9T PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z18618496 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 ZUZ methyl N-(cyclohexanecarbonyl)glycinate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.90 Å R-free 0.258 |
| 7G9U PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z55222357 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZV2 2-(2-azanyl-1,3-thiazol-3-yl)-~{N}-(4-fluorophenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.69 Å R-free 0.226 |
| 7G9V PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z383202616 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 LHR N-(1H-indazol-6-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.74 Å R-free 0.228 |
| 7G9W PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z444860982 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 8C2 N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.85 Å R-free 0.267 |
| 7G9X PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z905065822 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZV5 (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.81 Å R-free 0.282 |
| 7G9Y PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z2678251369 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 1 ZV8 2-tert-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.83 Å R-free 0.242 |
| 7G9Z PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1216822028 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZVB 2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.62 Å R-free 0.212 |
| 7GA0 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z2048325751 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZVE (3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.97 Å R-free 0.254 |
| 7GA1 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0128 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 1 ZVH (1S,2R)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 2.09 Å R-free 0.250 |
| 7GA2 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0008 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 YEK methyl 1-(methanesulfonyl)-2-methyl-D-prolinate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 2.03 Å R-free 0.276 |
| 7GA3 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z3241250482 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 HV2 1,1-bis(oxidanylidene)thietan-3-ol × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.81 Å R-free 0.253 |
| 7GA4 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56823075 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZVK ethyl N'-(4-ethylphenyl)-N-methylcarbamimidothioate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.75 Å R-free 0.230 |
| 7GA5 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z119989094 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZVN 2-(piperazin-1-yl)-1,3-benzothiazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.84 Å R-free 0.255 |
| 7GA6 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1509711879 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 YFR 6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.75 Å R-free 0.231 |
| 7GA7 PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z85933875 Deposited 2023-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
Fragment：HELICASE DOMAIN
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 ZW5 1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.42 Å R-free 0.216 |
| 7H1H PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1201620232 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 NZ1 5-methoxy-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.68 Å R-free 0.300 |
| 7H1I PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z336080990 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 VWJ N-(propan-2-yl)-1H-benzimidazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.41 Å R-free 0.247 |
| 7H1J PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z68299550 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 JOV 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.55 Å R-free 0.270 |
| 7H1K PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57122377 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 9 ELQ [3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.50 Å R-free 0.254 |
| 7H1L PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0087 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJM (3S)-3-(4-fluorophenyl)piperidine-3-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.53 Å R-free 0.271 |
| 7H1M PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0075 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJN 1-[1-(pyridin-2-yl)cyclopentyl]methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.61 Å R-free 0.275 |
| 7H1N PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0120 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 6 U4C (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one × 1 W2M (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.41 Å R-free 0.254 |
| 7H1O PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1962142017 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 9OI 1,3-oxazol-4-ylmethanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.41 Å R-free 0.243 |
| 7H1P PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z425338146 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 US7 1-[4-(methylsulfonyl)phenyl]piperazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.38 Å R-free 0.253 |
| 7H1Q PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z119990326 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1AJO 5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.41 Å R-free 0.249 |
| 7H1R PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270758780 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJP 4-(aminomethyl)-N,N-dimethylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.52 Å R-free 0.249 |
| 7H1S PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57477251 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJQ 4-(piperazin-1-yl)quinoline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.38 Å R-free 0.245 |
| 7H1T PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z362020366 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 W3S [1,2,4]triazolo[4,3-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.42 Å R-free 0.253 |
| 7H1U PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z212053854 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1AJR 1,2,3,4-tetrahydro-1,5-naphthyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.37 Å R-free 0.249 |
| 7H1V PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z31113727 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1AJS 1-(pyridin-2-yl)piperidin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.36 Å R-free 0.243 |
| 7H1W PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270834034 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJT (2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.40 Å R-free 0.241 |
| 7H1X PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z53833304 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 T6R 1-ethyl-1H-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.40 Å R-free 0.250 |
| 7H1Y PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57493554 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 NNK 4-(aminomethyl)-1-methylpyridinium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.37 Å R-free 0.248 |
| 7H1Z PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198149728 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJU 4-ethenyl-1H-imidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.38 Å R-free 0.237 |
| 7H20 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z4605084899 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 3 A1AJV 3-ethenyl-1,2-dimethyl-pyrazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.39 Å R-free 0.246 |
| 7H21 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269221363 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJY 3-ethenyl-1-methyl-pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.46 Å R-free 0.260 |
| 7H22 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1102357527 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | YX6 N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.55 Å R-free 0.266 |
| 7H23 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1148747945 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 WKY N-(3-methylpyridin-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.49 Å R-free 0.263 |
| 7H24 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1165350851 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJZ 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.64 Å R-free 0.267 |
| 7H25 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198158918 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 K4R 1H-indazole-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.56 Å R-free 0.265 |
| 7H26 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198317053 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1AJ0 (5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.85 Å R-free 0.284 |
| 7H27 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1203191681 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 5 A1AJ1 N-[(1H-imidazol-2-yl)methyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.35 Å R-free 0.242 |
| 7H28 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1216833237 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJ2 N-methylisoquinolin-1-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.80 Å R-free 0.249 |
| 7H29 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269184613 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 Z2F 1,3-benzothiazole-6-sulfonamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.77 Å R-free 0.287 |
| 7H2A PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269220427 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 Z2Z 8-(methanesulfonyl)quinoline × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.71 Å R-free 0.277 |
| 7H2B PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1272517105 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 9 A1AJ3 {(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.60 Å R-free 0.253 |
| 7H2C PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1328968520 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 J4Q 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.40 Å R-free 0.249 |
| 7H2D PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1397964787 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 GWP 2-cyclopropyl-1~{H}-imidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.57 Å R-free 0.281 |
| 7H2E PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1428159350 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1AJ5 (1S)-1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.36 Å R-free 0.255 |
| 7H2F PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1491215378 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1AJ6 N-(piperidin-4-yl)methanesulfonamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.38 Å R-free 0.242 |
| 7H2G PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1509195674 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 ZA9 4-[(3S)-piperidin-3-yl]-1H-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.25 Å R-free 0.230 |
| 7H2H PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1575274523 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1AJ4 [(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.42 Å R-free 0.248 |
| 7H2I PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1587220559 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 T1J 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.32 Å R-free 0.244 |
| 7H2J PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1787627869 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 K07 5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.76 Å R-free 0.292 |
| 7H2K PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z18769001 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1AJ7 (2S)-2-(2-cyanophenoxy)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.59 Å R-free 0.267 |
| 7H2L PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z19755216 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 TT3 2-(3-fluorophenoxy)-N,N-dimethylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.37 Å R-free 0.238 |
| 7H2M PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z228586974 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1AJ8 (3-fluorophenyl)(piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.71 Å R-free 0.286 |
| 7H2N PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z228587394 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1AJ9 4-methoxy-2-(piperazin-1-yl)pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.73 Å R-free 0.260 |
| 7H2O PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z234898257 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 UWD N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.71 Å R-free 0.260 |
| 7H2P PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z2509342103 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | A1AKA (8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.45 Å R-free 0.239 |
| 7H2Q PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270760338 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1AKB N,N-dimethylpiperazine-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.53 Å R-free 0.270 |
| 7H2R PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z31735562 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 6 GWA ~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.32 Å R-free 0.241 |
| 7H2S PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z396117078 Deposited 2024-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1AKC N-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.57 Å R-free 0.267 |
| 7HOJ PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269184291 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1BG6 3-bromanyl-1-methyl-pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.39 Å R-free 0.250 |
| 7HOK PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1272480091 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 O2J (2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.55 Å R-free 0.288 |
| 7HOL PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1619958679 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 ZUC 3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.32 Å R-free 0.237 |
| 7HOM PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z2048325751 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1BGH (3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.48 Å R-free 0.263 |
| 7HOO PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014643-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1BGX (2P)-2-(5-methoxypyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.49 Å R-free 0.284 |
| 7HOP PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014657-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 5 A1BGY 5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.50 Å R-free 0.280 |
| 7HOQ PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014708-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BGZ (2M)-2-[2-(methoxymethyl)pyridin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.43 Å R-free 0.260 |
| 7HOR PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014712-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BG0 (2P)-2-(2-methoxypyridin-4-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.81 Å R-free 0.267 |
| 7HOS PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014657-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BGY 5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.60 Å R-free 0.292 |
| 7HOT PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014668-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 6 A1BG2 N-(3-methylpyridin-4-yl)-3-(1,3-thiazol-2-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.59 Å R-free 0.287 |
| 7HOU PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014704-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BG3 (2P)-2-(6-fluoro-5-methylpyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.48 Å R-free 0.283 |
| 7HOV PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014707-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BGM 3-chloro-5-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.69 Å R-free 0.276 |
| 7HOW PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014812-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BGL N-[2-(methanesulfonyl)-5-(piperazin-1-yl)phenyl]quinoline-5-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.45 Å R-free 0.288 |
| 7HOX PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014821-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BGK (2P)-2-(6-methoxypyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.67 Å R-free 0.281 |
| 7HOY PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014767-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BGJ 3-chloro-5-[(E)-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methylidene)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.66 Å R-free 0.287 |
| 7HOZ PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014795-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BGI N-(1-methyl-1H-pyrazol-4-yl)quinoline-5-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.58 Å R-free 0.311 |
| 7HP0 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014812-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 5 A1BGL N-[2-(methanesulfonyl)-5-(piperazin-1-yl)phenyl]quinoline-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.91 Å R-free 0.292 |
| 7HP1 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014738-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BG8 N-(1-methyl-1H-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.84 Å R-free 0.269 |
| 7HP2 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014767-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 10 A1BHC 3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.54 Å R-free 0.296 |
| 7HP3 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014790-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BHB N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.84 Å R-free 0.280 |
| 7HP4 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014856-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 5 A1BG4 (2M)-2-[6-(methylamino)pyridin-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.48 Å R-free 0.297 |
| 7HP5 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014897-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BHA 4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.00 Å R-free 0.283 |
| 7HP6 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014903-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 5 A1BG5 (4R)-2-methyl-N-(3-methylpyridin-4-yl)imidazo[1,2-a]pyridine-7-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.61 Å R-free 0.299 |
| 7HP7 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014939-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 5 A1BGN (8S)-7-{[6-methoxy-2-(piperazin-1-yl)pyrimidin-4-yl]methoxy}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.86 Å R-free 0.286 |
| 7HP8 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014942-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BGO N-(3-methylpyridin-4-yl)-5-propanamidopyridine-3-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.74 Å R-free 0.294 |
| 7HP9 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015097-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1BGP {2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl}[(3S)-3-(pyridin-3-yl)pyrrolidin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.16 Å R-free 0.317 |
| 7HPA PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015164-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 5 A1BGQ N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.58 Å R-free 0.273 |
| 7HPB PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015080-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1BGR N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.16 Å R-free 0.280 |
| 7HPC PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015093-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BGW 4-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-2-[(3S)-piperidin-3-yl]-1H-imidazole-5-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.10 Å R-free 0.286 |
| 7HPD PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015216-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | A1BGV N-(5-carbamoyl-1H-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.63 Å R-free 0.270 |
| 7HPE PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015259-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1BGU N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.02 Å R-free 0.281 |
| 7HPF PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015286-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1BG9 4-methyl-2-[(3S)-piperidin-3-yl]-N-(pyridin-2-yl)-1H-imidazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.95 Å R-free 0.325 |
| 7HPG PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015487-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BGT N-(3-methylpyridin-4-yl)-2-oxo-1-{[(3R)-pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.66 Å R-free 0.289 |
| 7HPH PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015442-001 Deposited 2024-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1BGS 4-methoxy-2-(piperazin-1-yl)-6-{[2-(piperazin-1-yl)pyridin-4-yl]methyl}pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.34 Å R-free 0.292 |
| 7I1K PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011172-001-002 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BXC 5-chloroquinolin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.13 Å R-free 0.289 |
| 7I1L PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0000865-003-002 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | SO4 SULFATE ION × 5 DMS DIMETHYL SULFOXIDE × 4 A1BXE N-(5-amino-2-methylphenyl)-3-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.81 Å R-free 0.313 |
| 7I1M PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011177-001-002 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BXF 7,8-dichloro-2-methylquinolin-4-amine × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.01 Å R-free 0.281 |
| 7I1N PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011710-001-001 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BXG (5P)-8-methyl-5-(2-methyl-1H-imidazol-4-yl)quinoline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.77 Å R-free 0.292 |
| 7I1O PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011739-001-002 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BXH 8-chloroquinolin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.13 Å R-free 0.311 |
| 7I1P PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011741-001-001 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 5 A1BXI 2-[(2,8-dimethylquinolin-4-yl)oxy]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.99 Å R-free 0.306 |
| 7I1Q PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011753-001-001 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BXJ ethyl 4-amino-8-cyanoquinoline-3-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.73 Å R-free 0.313 |
| 7I1S PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0012445-001-001 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 5 A1BXL N-(quinolin-8-yl)piperidine-4-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.86 Å R-free 0.322 |
| 7I1T PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0012466-002-003 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BXM N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.86 Å R-free 0.286 |
| 7I1V PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0012625-001-002 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BXN isoquinolin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.97 Å R-free 0.281 |
| 7I1W PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-010 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BXO (1r,4r)-4-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclohexane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.67 Å R-free 0.314 |
| 7I1Y PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-004 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BXP (1s,3s)-3-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.95 Å R-free 0.311 |
| 7I1Z PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with NegAcid1-Am02 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BXQ [(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.72 Å R-free 0.301 |
| 7I20 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with NegAcid3-Am02 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1BXR 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.92 Å R-free 0.284 |
| 7I21 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with NegAcid3-Am03 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 4 A1BXS 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.83 Å R-free 0.305 |
| 7I22 PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Amine4-Ac06 Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1BXV N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.91 Å R-free 0.286 |
| 7I9J Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0016806-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 2 A1B89 benzyl (3-{[3-(aminomethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.74 Å R-free 0.282 |
| 7I9K Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0017670-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1B88 benzyl (3-{[3-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.75 Å R-free 0.276 |
| 7I9L Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0017692-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1B87 benzyl (3-{[4-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.55 Å R-free 0.246 |
| 7I9M Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0017733-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B86 benzyl [3-({4-[(1R)-1-aminoethyl]phenyl}carbamoyl)-5-chlorophenyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.86 Å R-free 0.261 |
| 7I9N Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0022474-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B85 (4S)-N-[3-(aminomethyl)phenyl]-2-[(pyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-8-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.72 Å R-free 0.269 |
| 7I9O Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0022538-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9O N-[3-(aminomethyl)phenyl]-2-(propan-2-yl)-1H-1,3-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.96 Å R-free 0.289 |
| 7I9P Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0027707-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 3 A1B9N 3-(aminomethyl)-5-chloro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.54 Å R-free 0.259 |
| 7I9Q Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0028904-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1B9L (2R)-(6-chloro-1H-indazol-4-yl)[(2,3-dihydro-1H-isoindol-5-yl)amino]acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.02 Å R-free 0.278 |
| 7I9R Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029000-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9M (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(propan-2-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.60 Å R-free 0.291 |
| 7I9S Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029002-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1B9C 6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-indole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.72 Å R-free 0.266 |
| 7I9T Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029045-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9D 3-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)naphthalene-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.67 Å R-free 0.302 |
| 7I9U Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029491-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1B9E (2R)-2-(3-chloro-5-cyclopropylphenyl)-N-(2,2-difluoroethyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.16 Å R-free 0.274 |
| 7I9V Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029424-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9G 6-chloro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-indazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.35 Å R-free 0.294 |
| 7I9W Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029497-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9F N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1H-indazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.19 Å R-free 0.290 |
| 7I9X Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029394-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8Q N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1H-1,2,3-benzotriazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.19 Å R-free 0.260 |
| 7I9Y Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029881-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8P ethyl 5-[({(2R)-2-(3-chloro-5-cyclopropylphenyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetyl}amino)methyl]-1,3-oxazole-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.68 Å R-free 0.269 |
| 7I9Z Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029804-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8O (2R)-2-(6-chloro-1H-indazol-4-yl)-N-methyl-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.29 Å R-free 0.263 |
| 7IA0 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029796-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8N N-(2,3-dihydro-1H-isoindol-5-yl)-1,3-benzothiazole-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.39 Å R-free 0.312 |
| 7IA1 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029758-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8K N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrazolo[3,4-c]pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.53 Å R-free 0.303 |
| 7IA2 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029832-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8J N-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1H-indole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.03 Å R-free 0.287 |
| 7IA3 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029909-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8I 3-chloro-4-cyano-N-(2,3-dihydro-1H-isoindol-5-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.12 Å R-free 0.279 |
| 7IA4 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029864-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8H N-(2,3-dihydro-1H-isoindol-5-yl)-1H-1,3-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.12 Å R-free 0.275 |
| 7IA5 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029816-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1B8M N-(2,3-dihydro-1H-isoindol-5-yl)-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.03 Å R-free 0.278 |
| 7IA6 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029835-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8L 6-acetamido-N-(2,3-dihydro-1H-isoindol-5-yl)pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.04 Å R-free 0.282 |
| 7IA7 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029916-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8W 6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.31 Å R-free 0.299 |
| 7IA8 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029899-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 2 A1B8V N-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-2H-indazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.13 Å R-free 0.297 |
| 7IA9 Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029890-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8U 3-amino-N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzoxazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.25 Å R-free 0.273 |
| 7IAA Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029888-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8T (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(oxan-4-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.95 Å R-free 0.283 |
| 7IAB Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029928-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8S (2P)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-1,2,4-triazol-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.15 Å R-free 0.304 |
| 7IAC Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029858-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8R N-(2,3-dihydro-1H-isoindol-5-yl)-2-(trifluoromethyl)-1H-1,3-benzimidazole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.15 Å R-free 0.265 |
| 7IAD Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029875-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9I 5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-1H-1,3-benzimidazole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.35 Å R-free 0.282 |
| 7IAE Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029783-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9J N-(2,3-dihydro-1H-isoindol-5-yl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.44 Å R-free 0.301 |
| 7IAF Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029814-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9K (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(2-methylpropyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.34 Å R-free 0.298 |
| 7IAG Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029905-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9B (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-propylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.76 Å R-free 0.307 |
| 7IAH Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029845-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B84 (2S)-[(2,3-dihydro-1H-isoindol-5-yl)amino](isoquinolin-4-yl)acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.19 Å R-free 0.314 |
| 7IAI Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029753-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B83 N-(2,3-dihydro-1H-isoindol-5-yl)thieno[3,2-b]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.88 Å R-free 0.259 |
| 7IAJ Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029751-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B82 6-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.20 Å R-free 0.294 |
| 7IAK Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029797-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B81 N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzothiazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.15 Å R-free 0.281 |
| 7IAL Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029640-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B80 (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(4-methylbenzene-1-sulfonyl)methyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.15 Å R-free 0.295 |
| 7IAM Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029540-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8Z (2M)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-imidazol-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.94 Å R-free 0.269 |
| 7IAN Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029729-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8Y (7R)-N-(2,3-dihydro-1H-isoindol-5-yl)-2,2-difluoro-7-methyl-6-azaspiro[3.4]octane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.86 Å R-free 0.265 |
| 7IAO Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029543-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B8X (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(oxan-4-yl)methyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.24 Å R-free 0.302 |
| 7IAP Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029723-001 Deposited 2025-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Mutation：None | DMS DIMETHYL SULFOXIDE × 1 A1B9A 6-cyclopropyl-N-(2,3-dihydro-1H-isoindol-5-yl)-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.8；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 2.35 Å R-free 0.282 |
| 7O55 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2231 Deposited 2021-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
20 % PEG2000
macroseeding was performed to obtain larger crystal
|
Resolution 1.95 Å R-free 0.234 |
| 7OBV Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2248 Deposited 2021-04-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
3 % PEG2000
|
Resolution 1.30 Å R-free 0.154 |
| 7OC2 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295 Deposited 2021-04-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
19 % PEG2000
|
Resolution 1.50 Å R-free 0.155 |
| 7PFQ Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2247 Deposited 2021-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
15% PEG2000
|
Resolution 1.45 Å R-free 0.154 |
| 7PFY Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2241 Deposited 2021-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
20% PEG2000
|
Resolution 1.38 Å R-free 0.189 |
| 7PFZ Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2267 Deposited 2021-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
16% PEG2000
|
Resolution 1.45 Å R-free 0.172 |
| 7PG1 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2221 Deposited 2021-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
17% PEG2000
|
Resolution 1.95 Å R-free 0.238 |
| 7PGC Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2191 Deposited 2021-08-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
9 % PEG2000
|
Resolution 1.55 Å R-free 0.171 |
| 7VLG Crystal structure of Zika NS2B-NS3 protease with compound MI2201 Deposited 2021-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | SO4 SULFATE ION × 1 7PZ 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate
|
Resolution 1.77 Å R-free 0.197 |
| 7VLH Crystal structure of Zika NS2B-NS3 protease with compound MI2219 Deposited 2021-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | 7Q3 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate
|
Resolution 2.62 Å R-free 0.289 |
| 7VLI Crystal structure of Zika NS2B-NS3 protease with compound MI2220 Deposited 2021-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
|
Not recorded | 7QG 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；2M Ammonium Sulfate
|
Resolution 2.38 Å R-free 0.288 |
| 7ZLC Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2224 Deposited 2022-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | IXU (2~{S})-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
17 % PEG2000
|
Resolution 1.75 Å R-free 0.223 |
| 7ZLD Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2223 Deposited 2022-04-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | IY3 (2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
19 % PEG2000
macroseeding was performed to obtain larger crystal
|
Resolution 1.61 Å R-free 0.210 |
| 7ZMI Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2113 Deposited 2022-04-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | IXJ (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
16 % PEG2000
|
Resolution 2.15 Å R-free 0.231 |
| 7ZNO Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Boronate Inhibitor MI-2270 Deposited 2022-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | JQI [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
24 % PEG 2000
|
Resolution 1.70 Å R-free 0.225 |
| 7ZPD Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2293 Deposited 2022-04-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | JVC 1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
11 % PEG2000
|
Resolution 1.40 Å R-free 0.152 |
| 7ZQ1 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2205 Deposited 2022-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | JVL 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
20 % PEG2000
macroseeding was performed to obtain larger crystal
|
Resolution 1.52 Å R-free 0.163 |
| 7ZQF Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2206 Deposited 2022-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | GOL GLYCEROL × 1 JW6 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
1.8 M ammonium sulfate
|
Resolution 1.68 Å R-free 0.166 |
| 7ZTM Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2128 Deposited 2022-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | JVU 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.1 M sodium acetate
0.2 M ammonium sulfate
18 % PEG2000
|
Resolution 1.45 Å R-free 0.175 |
| 7ZUM Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2130 Deposited 2022-05-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | JN9 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0,1 M sodium acetate pH4.6
1,4 M ammonium sulfate
|
Resolution 1.75 Å R-free 0.204 |
| 7ZV4 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2195 Deposited 2022-05-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | IBW 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
18 % PEG2000
|
Resolution 1.69 Å R-free 0.196 |
| 7ZVV Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2196 Deposited 2022-05-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | V7T (2R)-6-azanyl-2-carbamimidamido-hexanoic acid × 1 ZAL 3-cyclohexyl-D-alanine × 1 V8N 2-[3-(aminomethyl)phenyl]ethanoic acid × 1 4CF 4-cyano-L-phenylalanine × 1 3CF 3-cyano-L-phenylalanine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
18% PEG2000
|
Resolution 1.75 Å R-free 0.222 |
| 7ZW5 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2259 Deposited 2022-05-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | JG0 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
14% PEG2000
|
Resolution 1.38 Å R-free 0.156 |
| 7ZWK Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2162 Deposited 2022-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
22% PEG2000
|
Resolution 2.00 Å R-free 0.222 |
| 7ZYS Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2227 Deposited 2022-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | KNR 1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate
0.2 M ammonium sulfate
16% PEG2000
|
Resolution 1.26 Å R-free 0.152 |
| 8A15 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2230 Deposited 2022-05-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | KPO 1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
21% PEG2000
|
Resolution 1.23 Å R-free 0.146 |
| 8AQA Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2260 Deposited 2022-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
16% PEG 2000
|
Resolution 1.35 Å R-free 0.165 |
| 8AQB Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2257 Deposited 2022-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
15% PEG2000
|
Resolution 1.28 Å R-free 0.154 |
| 8AQK Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2258 Deposited 2022-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1414–1464（51 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6
0.2 M ammonium sulfate
17% PEG2000
|
Resolution 1.20 Å R-free 0.147 |
| 8PEM Zika Methyltransferase in complex with AT-9010 and SAH Deposited 2023-06-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2517–2780（264 aa）
|
Not recorded | AT9 [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；25% PEG3350, 0.1M Sodium HEPES 7.5, 0.2M Magnesium chloride hexahydrate
|
Resolution 2.00 Å R-free 0.259 |
| 8PN6 Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus Deposited 2023-06-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.61 Å R-free 0.258 |
| 8UM3 PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z203039992 Deposited 2023-10-17 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 W41 6-chlorotetrazolo[1,5-b]pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350
|
Resolution 1.93 Å R-free 0.239 |
| 8V0H Structural characterization of zika virus NS2B by NMR and RosettaMP Deposited 2023-11-17 | Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1369–1498（130 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 0；Pressure 1
NMR sample composition
20 mM sodium phosphate, 0.1 % w/v sodium dodecyl sulfate, 2 mM beta-mercaptoethanol, 5 mM sodium azide, 100 % [U-2H] D2O | 100 % [U-2H] D2O
|
Resolution not provided |
| 8V7R PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132 Deposited 2023-12-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 1 YG9 (5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione × 2 DMS DIMETHYL SULFOXIDE × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；11.5% PEG 1000 11.5% PEG 3350 11.5% MPD 0.09 M NPS 0.1 M MES-imidazole pH 6.7
|
Resolution 1.41 Å R-free 0.206 |
| 8V7U PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784 Deposited 2023-12-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1681–2115（435 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 8 EDO 1,2-ETHANEDIOL × 1 PO4 PHOSPHATE ION × 2 YDU 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；11.5% PEG 1000 11.5% PEG 3350 11.5% MPD 0.09 M NPS 0.1 M MES-imidazole pH 6.7
|
Resolution 1.82 Å R-free 0.215 |
| 8WN8 CryoEM structure of ZIKV rsNS1 Deposited 2023-10-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain B
791–1143（353 aa）
Chain C
791–1143（353 aa）
Chain D
791–1143（353 aa）
Chain E
791–1143（353 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 8WNP ZIKV rsNS1 in complex with Fab AA12 and anti-fab nanobody Deposited 2023-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain E
791–1142（352 aa）
Chain F
791–1142（352 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 8WNU ZIKV rsNS1 in complex with Fab GB5 and anti-fab nanobody Deposited 2023-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain E
791–1142（352 aa）
Chain F
791–1142（352 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.80 Å |
| 8WO0 CryoEM structure of ZIKV rsNS1 filament Deposited 2023-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 10 PDB declaration: decameric |
Chain B
791–1142（352 aa）
Chain C
791–1142（352 aa）
Chain D
791–1142（352 aa）
Chain E
791–1142（352 aa）
Chain F
791–1142（352 aa）
Chain G
791–1142（352 aa）
Chain K
791–1142（352 aa）
Chain L
791–1142（352 aa）
Chain M
791–1142（352 aa）
Chain N
791–1142（352 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 8.00 Å |
| 8WO4 ZIKV rsNS1 in complex with Fab EB9 and anti-fab nanobody Deposited 2023-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain E
791–1143（353 aa）
Chain F
791–1143（353 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 8Y9V ZIKV NS2B/NS3 protease Deposited 2024-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1516–1668（153 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG 20% 2000, ammonium sulfate 0.2 M, sodium acetate trihydrate 0.1 M
|
Resolution 1.90 Å R-free 0.248 |
| 8Y9V ZIKV NS2B/NS3 protease Deposited 2024-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain D
1511–1671（161 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG 20% 2000, ammonium sulfate 0.2 M, sodium acetate trihydrate 0.1 M
|
Resolution 1.90 Å R-free 0.248 |
| 9QS2 Crystal structure of Zika Virus NS2B-NS3 protease in complex with Z100582766 Deposited 2025-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1500–1675（176 aa）
|
Mutation：R107K, C143S | A1I9X 1-methyl-~{N}-(pyridin-2-ylmethyl)pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；26 % (w/v) PEG 2000, 0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate
|
Resolution 1.65 Å R-free 0.225 |
| 9QSP Crystal structure of Zika Virus NS2B-NS3 protease in complex with Z2242050769 Deposited 2025-04-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1500–1675（176 aa）
|
Mutation：C143S, R107K | A1JAB ~{N}-(2,2-dimethylpropyl)pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293.15 K；24 % (w/v) PEG 2000, 0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate
|
Resolution 1.40 Å R-free 0.216 |
| 9RGA Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS87208 from ECBL Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1500–1675（176 aa）
|
Mutation：C143S, R107K | A1JFZ (3,5-dimethylfuran-2-yl)-[(2~{S})-2-(methylaminomethyl)pyrrolidin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000
|
Resolution 1.38 Å R-free 0.190 |
| 9RGA Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS87208 from ECBL Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
1414–1464（51 aa）
Chain D
1500–1675（176 aa）
|
Mutation：C143S, R107K | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000
|
Resolution 1.38 Å R-free 0.190 |
| 9RGF Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS41783 from ECBL Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1500–1675（176 aa）
|
Mutation：C143S, R107K | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000
|
Resolution 1.60 Å R-free 0.216 |
| 9RGF Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS41783 from ECBL Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
1414–1464（51 aa）
Chain D
1500–1675（176 aa）
|
Mutation：C143S, R107K | A1JF3 ~{N}-[(2~{S})-2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)propyl]-5-methyl-furan-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000
|
Resolution 1.60 Å R-free 0.216 |
| 9RGG Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS90861 from ECBL Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1464（51 aa）
Chain B
1500–1675（176 aa）
|
Mutation：C143S, R107K | A1JF2 3-[[[(2~{R})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-ethyl]amino]methyl]quinolin-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000
|
Resolution 1.58 Å R-free 0.208 |
| 9RGG Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS90861 from ECBL Deposited 2025-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
1414–1464（51 aa）
Chain D
1500–1675（176 aa）
|
Mutation：C143S, R107K | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000
|
Resolution 1.58 Å R-free 0.208 |
| 9RM4 Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015373 Deposited 2025-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain AAA
1414–1457（44 aa）
Chain AAA
1509–1675（167 aa）
Chain BBB
1414–1457（44 aa）
Chain BBB
1509–1675（167 aa）
|
Not recorded | A1JHM ~{N}-[3-chloranyl-5-[(2-methyl-1-oxidanyl-propan-2-yl)carbamoyl]phenyl]-5-[(dimethylamino)methyl]-1~{H}-pyrrole-2-carboxamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.95 Å R-free 0.278 |
| 9RM6 Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0027808 Deposited 2025-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain A
1509–1675（167 aa）
Chain B
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Not recorded | A1JHN 6-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-indazole-4-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.50 Å R-free 0.228 |
| 9RM7 Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0036543 Deposited 2025-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1457（44 aa）
Chain A
1509–1675（167 aa）
Chain B
1414–1457（44 aa）
Chain B
1509–1675（167 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 A1JHL (2~{S})-~{N}-[2,2-bis(fluoranyl)ethyl]-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)
|
Resolution 1.45 Å R-free 0.222 |
| 9WA5 Crystal structure of an inactive form of NS2B-NS3 Protease Deposited 2025-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1414–1435（22 aa）
Chain A
1499–1675（177 aa）
Chain B
1414–1435（22 aa）
Chain B
1499–1675（177 aa）
|
Not recorded | MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.03M Magnesium chloride hexahydrate, 0.03M Calcium chloride dihydrate, 0.1M Buffer Tris (base)/BICINE 8.5, 20% v/v Ethylene glycol, 10% w/v PEG 8000
|
Resolution 2.40 Å R-free 0.242 |
263 other PDB entries and 302 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | POLG_ZIKV |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–435； UniProt 1681–2115 |
